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amino

Automatic Mutual Information Noise Omission

coronavirus

Folding@home COVID-19 efforts

dunbrack_assignment

experiments-binding-affinity

geometry_analysis

kinase_embedding

kinase_rave

kinodata

Collection of scripts / notebooks to reliably select datasets

kinoml

Structure-informed machine learning for kinase modeling

metastable-states-of-apo-abl

Data from the publication "Identification of druggable kinase target conformations using Markov model metastable states analysis of apo Abl" by Paul, Meng, and Roux

ml_tutorial

An introduction to machine learning in Python using Numpy, Pandas, and Scikit-learn

mm_2019_sss_2

mtd_plumed

openmm-plumed

OpenMM plugin to interface with PLUMED

periodic-table

A periodic table site

plumed2

Development version of plumed 2

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

python_advanced

preparation for Dec 2015 advanced python workshop

sams_sampling

This is a repo that is trying to enhance sampling with SAMSSampler from YANK.

sgoop

Spectral Gap Optimization of Order Parameters

sgoop-1

Spectral Gap Optimization of Parameters

sss2019_day2

Topics covered on day 2 at the MolSSI summer school.

unit-testing-seminar

Unit Testing for Reproducible Science seminar at Sloan Kettering